HSPiP Version Information

V5.0.13 July 2018

  • A NoChk option in the SO lets one do a Conversion import without automatically checking for the existence of the chemical in the master database.
  • The OtherNames column in SO was unsortable. It is now sortable by user request
  • An SO file with a Header row caused an error. Although the Header row is not used, if one exists, it is ignored.
  • To make it easier to copy to Excel from the SO, create new files then re-load them with their headers, the format of the copy has been extended to include columns such as Other Names and Active which had previously been excluded as being unnecessary.
  • A Params button has been added to the main form which becomes visible when the master data table is shown. Clicking on it tells you all the parameters in the dataset.
  • A glitch in the IGC text file import made it fail to recognise 1,4-Dioxane. This has been fixed.

V5.0.12 July 2018

  • A set of “improvements” to SOSphere and the Polymer Show Solvents caused multiple read-out problems in the 3D view. These have been thoroughly sorted out.
  • The IGC fitting has been improved, and as a result, the interface has been simplified to remove two fitting options.

V5.0.11 June 2018

  • There was another bug in the SOSphere button. This has been fixed and a few tweaks added to make it easier to select, for example, In Only.
  • There was a bug with the Flash Point option in XO which has been fixed.
  • From this version, the XO dataset is supplied as DefaultSolventData.txt so that a user’s SolventData.txt is not automatically overwritten during an upgrade.

V5.0.10 May 2018

  • The last solvent in the SO was not included in the PW count. This has been fixed
  • The File Convert in Y-MB now outputs a file containing all the Y-MB predicted data such as BPt.
  • The δD/δP 2D plot sometimes showed an ellipse rather than circle. This has been fixed.

V5.0.09 March 2018

  • When multiple spheres were plotted from Polymer Solv. Match, only the first had a dot in the middle. Now they each have a dot matching their own colour.
  • The mouse readout now includes the names of those multiple spheres
  • When a Polymer SMILES was entered in Y-MB the Formula said, e.g. C2H4OX2. This has been fixed to show (C2H4O)n to emphasise that it’s a polymer
  • InChI had stopped working owing to some confusion within the InChI code dll about 32x and 64x. It now works fine on 64x
  • There were some reports that the printing function was causing problems. Thisis old code and have not been looked at for many years. Some minor tweaks seem to have it working OK. But in future versions we might remove the print option – it is better to copy into Excel and print from there.
  • The 3D-Optimizer has been added to allow exploration of complex formulations. This is similar to the Solv. Match from the Polymers form, but more convenient and general as it uses “Components” and “Ingredients” rather than “Polymers” and “Solvents”.
  • In both the 3DO and the Solv. Match, the graphics of the non-wireframe spheres have been changed to make it clearer what is inside and what happens at intersections. The graphics can seem a bit odd (which is why they had previously been opaque spheres) but on balance it seems to be an improvement to understanding.

V5.0.08Jan 2018

  • This is a CLI-only update adding the SOE and SOBD options to the Command Line Interface. The extra features (evaporation and binary distances) were requested by one user. If you are a CLI user, feel free to email for an updated version of the CLI document.

V5.0.07 Dec 2017

  • The option to FindMols within your currently-loaded .hsd or .sof file has been added,
  • A =>P button was added to the Polymer tab in DIY to transfer Polymer SMILES estimates directly to the last row in the Polymers form (similar to the =>SO button on the Y-MB tab)
  • The evaporation calculations in the SO were added as an option to the CLI version, along with a special Pairwise method. The CLI documentation has been updated.
  • Some minor bug fixes were made to the .mol2 file importer within Y-MB

V5.0.06 29 April 2017

  • The following upgrades are the result of user requests from the HSP50 conference!
  • You can now securely (no connection to the Internet) draw your own structures using (with kind permission) the powerful JSME (JavaScript Molecular Editor) package within your browser. When your structure is drawn, the SMILES string is available to copy and paste into Y-MB. You can even choose to draw an X for a Polymer SMILES.
  • There is an XO (eXtra Optimization) button within SO that allows you to optimize for multiple attributes such as cost and safety as well as (or instead of) Distance. The Help file describes its functions. As this is the first version of this functionality, we will especially welcome feedback, good and bad, and suggestions for improvements.
  • It is worth emphasising that although we provide a default properties table for the XO option, the user is responsible for populating it with whatever data they find to be relevant, especially cost and HSE data for which the HSPiP team can hold no responsibilities.
  • A Reactions tab has been added to DIY. From a SMILES string, the functional groups are found and a list of the common reactions in which they can partake is provided. You may interpret this in a positive manner or (the point of the original user request) in a negative manner to see if the given solvent would participate in an unwanted chemical reaction if used in your process.
  • Some extra .sof files have been added. Two sets of green solvents (from U York GCCE and two variants of lists from Prof Aubry’s group at Lille). A list of published Dowanol values has been included when it was pointed out that the Y-MB estimates (for complicated reasons) differ from Dow’s published values.

V5.0.05 29 October 2016

  • A few obscure bugs were fixed in the Optimizer and the loading/conversion of .hsd files was improved.
  • FindMols FG search had several bugs. These have been fixed.
  • The Exclude option in FindMols now applies to FG search
  • A bug in Open with Merge was fixed

V5.0.04 1 August 2016

  • Historically there had been a need for separate Max values for δP and δH in the 3D view. 5.0.03 removed the option for non-spherical views so the separate Max values are redundant. Thus a single P/H Max option is now provided.
  • If the Max and D-Min values or the Wire Frame option were changed the view was only refreshed via recalculation. Now the refresh is immediate.
  • A new Miscibility graph has been added to the Miscibility tab in DIY. This implements an algorithm provided by Dr Robert Lacombe (co-developer of Sanchez-Lacombe solubility theory) and calculates the temperature at which miscibility occurs for any given volume fraction, rather than the Yes/No values of the simpler algorithm.
  • When a Sphere is calculated the HSP and Radius are automatically added to the Target in the Optimizer. The How To has always said that this is what happened but it had not been implemented.
  • Some minor bugs have been fixed including some issues with solvent names in the Solvent Optimizer.

V5.0.03 26 November 2015

  • This is a major new release. Because it is compiled for 64x processors it will not work on old XP machines. It will install into c:\Program Files rather than c:\Program Files (x86) so your older version will not be affected and you can create your own shortcut link to the previous version if you wish. This means that you can continue to use the old calculations if you require them for consistency, patent purposes etc.
  • It uses the newer DotNet Framework 4.6 rather than the old 4.0 so many of you will need to download and install the new Framework. Microsoft now make this especially easy and reliable.
  • The change to 64x and Framework 4.6 is to re-align with Microsoft’s own longer term support for DotNet looking forward to the ongoing changes within the Windows 10 paradigm. In particular, the problems of Hi-Res displays is under better control with the new environment. A number of HSPiP users of previous versions have ended up with programs looking too small or not fitting onto the screen and have had to adjust screen settings to accommodate HSPiP. The new version is not guaranteed to be perfect because the “screen resolution” issue is an ongoing problem for all software providers. But it is certainly better when tested on a large variety of screens, including multi-monitor systems (though there can be a disconcerting shift as HSPiP moves from a small laptop screen onto a large external monitor). If you run HSPiP on a second monitor, then sub-forms now open in that second monitor.
  • Win 7 does not have such “smart” automatic sizing so the program will not work at some resolutions. Older video projectors and older monitors may also have problems. It is simply not possible to have a good modern user experience and to work perfectly at all old-style resolutions.
  • The shift to the new “screen resolution aware” layouts has required moving the positions of many of the standard buttons and check boxes. Whilst doing this we decided to bring in an improved “cleaner” look-and-feel to icons and buttons. Hopefully users will find the new layout to be rather neater and more logical.
  • For technical reasons it is no longer possible to manually resize or expand the main HSPiP form.
  • Many forms had a red X for closing the form rather than the consistent X at the top right of all Windows forms. Now all forms close using the consistent Windows X.
  • The Y-MB engine has been significantly updated so predicted values of HSP and all other factors will change. In general these changes will be for the better but there are always some downsides so be alert and, if necessary, use the previous version if you require consistency.
  • The outputs from Y-MB predictions imposed a new column structure onto the main data form. So at first it will look unfamiliar. To make it easier to know where you are, when you scroll horizontally through the columns, the Number and Name columns remain fixed, just like fixed columns in Excel.
  • With many more columns of data available, the default option is to show just the selected few. The All option lets you see all the columns.
  • Some previous parameter predictions such as thermal expansion coefficients, MIR and logKsoil are no longer provided. These were always unsatisfactory because they lacked a good experimental dataset. The expansion coefficients are replaced internally by a totally new algorithm for temperature-dependent effects. Those needing logKsoil estimates should build their own QSAR (a starting dataset is provided).
  • The little-used “Squared” option in the Solvent Optimizer has been removed as there was no feedback to say that this (at one time) experimental option was of use. The Spherical option in the main form has also been removed because non-spherical plots have not been popular.
  • There are fewer abbreviations on buttons. For example, the old O, P and δ buttons are now replaced with Optimizer, Polymer and DIY buttonsand the old WF is now Wire Frame and the old X is now 3D Reset.
  • When the Full Dataset option is selected in Y-MB you can now choose the No Header option so only the data and not Header + Data are put onto the Clipboard.
  • Previous versions allowed a MyDB with your own values. This has become impossible to support given the large new set of functional parameters provided by Y-MB, so the functionality has been removed.
  • The VLE (Vapour Liquid Equilibrium) calculations in the Azeotropes/VP portion of DIY have been totally re-written by Dr Yamamoto and are much more reliable and predictive. This is a major upgrade to HSPiP. One of the reasons for the new Y-MB with its parameter set was to make the VLE calculations more reliable. The VLE data can be exported for comparison to experimental values and/or experimental data can be imported for comparison.
  • One key use of VLE is in the search for azeotrope solvent blends to meet demanding applications such as vapour degreasing, energy recovery systems and so forth. A function exists to load a set of solvents with their SMILES strings and calculate the azeotrope (existence then T and %) for all solvent pairs.
  • A whole new QSAR (Quantitative Structure Activity Relationship) capability has been added within the HSPiP environment.
  • The full power of the QSAR capability is discussed in a separate document.Many examples (including a logKsoil QSAR) are included, providing a crash course is QSARs – with examples of good and bad fits to show the harsh reality of QSAR work.
  • The Diffusion form had a complicated way of estimating diffusion coefficients and surface concentrations. This has never been popular and the complexities of real polymers meant that the estimates were often unsatisfactory. These inputs cluttered up the interface. To reflect the new “cleaner” interface, these options have been removed and the form re-configured to be more user friendly.
  • For those who like the sort of server-based workflow typical of Accelrys (Dassault Biovia) Pipeline Pilot there is now an option to buy a CLI (Command Line Interface) version of HSPiP. Pricing and compatibility information for the CLI is available on request. Because the CLI version always uses exactly the same routines as the stand-alone version, the results are always comparable.
  • The full capability of the CLI version is discussed in a separate document.
  • Some little-used functionalities that are no longer compatible with the new Y-MB engine have been removed: Analogs;automatic groups for SP; Functional Distance in the HSE part of DIY.
  • The new Y-MB engine estimates enthalpy of fusion. The estimate is now included in the Solubility form – previously it was a user-defined entry only.
  • When the Double Sphere is calculated via the GA option the values of both spheres are placed on the Clipboard for pasting into Word or Excel.
  • When Names or Numbers options are selected for the Sphere the size of the text can now be varied from V.Small to V.Large via Medium which is equivalent to the previous versions.
  • In FindMols the option exists to exclude elements (halogens, nitrogen, silicon etc.) from the suggested list of molecules.
  • In the SO, copying solvents from the table no longer includes the greyed-out lines nor are they included in PW etc.
  • Some minor changes to the 3D graphics in Y-MB have reduced some glitches in the main form.
  • When the Solv.Check button is clicked within Polymers, there is now colour-coding of the solvents with respect to the various polymers: Red if outside all, Blue open if inside one polymer sphere, Blue solid if inside all spheres.
  • Thanks to a fruitful partnership with Dr Eric Brendlé of Adscientis the IGC capability has been improved in two ways. First, it is now possible to load a simple text file of Vg values and their Chi values are automatically estimated. Second, those calculated Chi values no longer use the MVol of the stationary phase or, to put it another way, the MVol of the stationary phase is assumed to be large so the MVol_Solvent/MVol_Stationary_Phase correction is essentially zero. This means that the absolute Chi values (for those who are interested) are not valid, but it also means that the HSP estimate no longer has to remove this Chi correction. Unfortunately previous versions did not account for this so HSP estimates of low MVol excipients were problematical. However, it is worth pointing out that far bigger errors have been caused by the effects of the supposedly neutral support phase. The Adscientis work showed that many typical supports have a large effect that often creates nonsensical HSP values, so the technique is only valid when truly near-neutral supports are used.
  • We are grateful to theToxics Use Reduction Institute (TURI) at the University of Massachusetts Lowell, for providing us with a large dataset of “Potentially safer chemicals” which we have jointly turned into .hsd and .sof files which you may wish to use in your own explorations for substituting toxic chemicals with safer one.
  • The Help file now includes a list of the most used keyboard shortcuts.

v4.1.07

  • This is a minor release with some small bug fixes, plus the addition of a LogS column in the Solvent Optimzer. The Default Solvent Optimizer.sof comes with reasonable values for all the solvents, S is in g/100ml.

v4.1.06

  • This is a minor release with some small bug fixes

v4.1.05

  • The PW and TW functions in the SO have extra output including the HSP of the mix and, for PW, the built-in miscibility check (without Donor/Acceptor) is applied.
  • The calculation of Limits in SO has been tweaked to avoid the possibility of a slight excess for those with tight regulatory requirements.
  • Although the eBook spoke about aroma chemicals no dataset was included in the install. The aroma dataset is now included in the install in both .hsd and .sof format. All the values are predicted from Y-MB and have not been confirmed against experimental data.
  • A “Good-Bad only” plotting option was included to show all the Good solvents as solid blue spheres and all the Bad ones as solid red cubes, irrespective of whether they are in or out.
  • The code for Polymer SMILES has been further tweaked – this remains experimental!
  • A new Polymer Miscibility option is included in the Polymers section of DIY. This invokes the Donor/Acceptor concept inspired by Coleman-Painter theory which is described in the updated eBook. This work is very much experimental and user feedback will be much appreciated.
  • The calculation of the interpenetration depth in the Adhesives form also includes the Donor/Acceptor option.
  • Because the above work indicated that the Beerbower formula for Donor/Acceptor was the best option, Beerbower is now used in the D/A fit option for Sphere.
  • To complement the book by Dr John Durkee, Cleaning with Solvents: Science and Technology, an extensive list of relevant solvents has been provided as a Solvent Optimizer file: CleaningWSolvents.sof

v4.1.04